4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H17NO3S — CID 171957931

IUPAC4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C15H17NO3S/c16-10-11-4-6-12(7-5-11)15(17)8-13-2-1-3-14(9-15)20(13,18)19/h4-7,13-14,17H,1-3,8-9H2
InChIKeyNDBSSBXRZFDKGO-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.88
Rot. Bonds1

About 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile

4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171957931) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171957931
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1
InChIInChI=1S/C15H17NO3S/c16-10-11-4-6-12(7-5-11)15(17)8-13-2-1-3-14(9-15)20(13,18)19/h4-7,13-14,17H,1-3,8-9H2
InChIKeyNDBSSBXRZFDKGO-UHFFFAOYSA-N
XLogP1.88
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957923
4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 171956735
1-[3-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962732
3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953971
3-[4-methoxy-3-(trifluoromethyl)phenyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957019
3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171965040
3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171959878
3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
CID 90021905
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953896
6-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)pyridine-3-carbonitrile
CID 171943960

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171957931) is 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1ccc(C2(O)CC3CCCC(C2)S3(=O)=O)cc1.
What is the InChIKey of 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is NDBSSBXRZFDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c16-10-11-4-6-12(7-5-11)15(17)8-13-2-1-3-14(9-15)20(13,18)19/h4-7,13-14,17H,1-3,8-9H2.
What are the key properties of 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 291.37 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171957931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).